diff --git a/ChangeLog b/ChangeLog index 9198f8dc..e1b612a4 100644 --- a/ChangeLog +++ b/ChangeLog @@ -1,8 +1,10 @@ -Version 6.0.0 (2023-09-14): +Version 6.0.0 (2023-09-17): * Add polynomial root finder using the eigenvalue algorithm * Fitting Rys roots of SR integrals with Chebyshev polynomials + * Remove GTG integrals which are erroneous in previous versions + * Remove coulerf integrals which has been covered by regular int2e functions -Version 5.5.0 (2023-09-14): +Version 5.5.0 (2023-09-17): * Fix memory leak issue in int4c1e * New integrals related to LRESC * Supports Gaussian model for int1e_grids diff --git a/README.rst b/README.rst index 7a527644..73cd24bb 100644 --- a/README.rst +++ b/README.rst @@ -1,8 +1,8 @@ libcint ======= -version 5.5.0 -2023-09-14 +version 6.0.0 +2023-09-17 What is libcint diff --git a/include/cint.h.in b/include/cint.h.in index f0ac8c12..689a84ef 100644 --- a/include/cint.h.in +++ b/include/cint.h.in @@ -5,7 +5,7 @@ */ #define CINT_VERSION @cint_VERSION@ -#define CINT_SOVERSION @cint_SOVERSION +#define CINT_SOVERSION @cint_SOVERSION@ #cmakedefine I8 #ifdef I8 diff --git a/scripts/rys_tabulate.py b/scripts/rys_tabulate.py index 00ee7bd8..d53ccc97 100644 --- a/scripts/rys_tabulate.py +++ b/scripts/rys_tabulate.py @@ -93,9 +93,10 @@ def polyfit_erf(nroots, x): def pkl2table(prefix, pklfile): with open(pklfile, 'rb') as f: TBASE, rys_tab = pickle.load(f) - nt = find_tbase(81) TBASE = TBASE.round(6) - TBASE = TBASE[:nt+1] + nt = len(TBASE) - 1 + #nt = find_tbase(81) + #TBASE = TBASE[:nt+1] with open(f'{prefix}_x.dat', 'w') as fx, open(f'{prefix}_w.dat', 'w') as fw: fw.write(f'// DATA_TBASE[{len(TBASE)}] = ''{' + (', '.join([str(x) for x in TBASE])) + '};\n') fx.write(f'static double DATA_X[] = ''{\n') @@ -165,5 +166,5 @@ def polyfit_small_x_limits(nroots, x, low=None): return pr0, pr1, pw0, pw1 if __name__ == '__main__': - generate_table('rys_rw.pkl') - #pkl2table('./rys', 'rys_rw.pkl') + #generate_table('rys_rw.pkl') + pkl2table('./rys', 'rys_rw.pkl')